deepmodeling / DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
GNU Lesser General Public License v3.0
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add remove norb in common options. #180

Open QG-phy opened 5 months ago

QG-phy commented 5 months ago

Background

The basis used in DFT calculations is more than that in the TB model. there are some bands that should be excluded for training the TB model. previously we asked the users to exclude the bands when preparing training data. now we want to set a parameter to control the number of bands or orbitals to be excluded in common options.

Describe the solution you'd like

modify the code to accept the common options.

Additional Context

No response